N'-cyclopentyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanediamide

• ChemBase ID: 476440
• Molecular Formular: C13H21N5O2S
• Molecular Mass: 311.40314
• Monoisotopic Mass: 311.14159594
• SMILES: n1c([nH]nc1)SCCNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C13H21N5O2S/c19-11(14-7-8-21-13-15-9-16-18-13)5-6-12(20)17-10-3-1-2-4-10/h9-10H,1-8H2,(H,14,19)(H,17,20)(H,15,16,18)
• InChIKey: NBVHOUOXTVZUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclopentyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanediamide
• IUPAC Traditional name: N'-cyclopentyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]succinamide
• Synonyms: N-cyclopentyl-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2566301
• LogD (pH = 7.4): -0.025124824
• Log P: 0.26185274
• Molar Refractivity: 82.7739 cm^3
• Polarizability: 31.33511 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.91
• LOG S: -2.25
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8